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Synthesis, crystal structure, characterization, Hirshfeld surface, and DFT studies of a dimeric copper complex of 3-methylpyridine-2-carboxylic acid Datta, Anupam Dakua, Vikas Kumar Roy, Debadrita Das, Purak Paul, Satadal Roy, Kanak Mishra, Subhra Roy, Mahendra Nath DFT MOF SCXRD Cu(II) complex Hirshfeld topology Hydrothermal synthesis A Cu(II) complex with 3-methylpyridine-2-carboxylic acid, formulated as (C14H12CuN2O4)n (Complex I), was synthesized and characterized using infrared spectroscopy (IR), thermogravimetric analysis (TGA) and single-crystal X-ray diffraction. The crystal structure of Complex I is monoclinic, space group P2₁/c, with unit-cell parameters a = 4.9892(6) Å, b = 15.002(2) Å, c = 8.5649(12) Å, and volume V = 638.49(15) Å3. The Cu(II) center adopts a quasioctahedral coordination geometry and is located at a crystallographic inversion center. Density functional theory (DFT) calculations and Hirshfeld surface analysis revealed that noncovalent interactions, including H···O, H···C, and π···π contacts, play a significant role in stabilizing the three-dimensional supramolecular architecture of the complex. Atlanta Publishing House LLC 2026-03-31 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf text/plain https://www.eurjchem.com/index.php/eurjchem/article/view/2725 10.5155/eurjchem.17.1.62-68.2725 European Journal of Chemistry; Vol. 17 No. 1 (2026): March 2026; 62-68 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/2725/3000 https://www.eurjchem.com/index.php/eurjchem/article/view/2725/3001 Copyright (c) 2026 Anupam Datta, Vikas Kumar Dakua, Debadrita Roy, Purak Das, Satadal Paul, Kanak Roy, Subhra Mishra, Mahendra Nath Roy https://creativecommons.org/licenses/by-nc/4.0